4-(4-bromo-2-fluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204715
• Molecular Formular: C21H13BrFNO3
• Molecular Mass: 426.2352232
• Monoisotopic Mass: 425.0062835
• SMILES: c12c3CN(c4c(cc(cc4)Br)F)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13BrFNO3/c22-12-5-7-18(17(23)9-12)24-10-16-19(26-11-24)8-6-14-13-3-1-2-4-15(13)21(25)27-20(14)16/h1-9H,10-11H2
• InChIKey: NSGLOICXQVBRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-fluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(4-bromo-2-fluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164260625
• PubChem CID: 1770135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.450204
• LogD (pH = 7.4): 5.450204
• Log P: 5.450204
• Molar Refractivity: 103.1232 cm^3
• Polarizability: 39.87066 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds